3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid

C14H18N2O6S — CID 168716580

IUPAC3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)N2CC(S(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C14H18N2O6S/c1-22-10-4-2-3-9(5-10)12(7-14(18)19)16-8-11(6-13(16)17)23(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21)
InChIKeyKAJNCKAQGKFPRK-UHFFFAOYSA-N
MW342.37 g/mol
LogP0.10
Rot. Bonds6

About 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid

3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid (PubChem CID 168716580) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
PubChem CID168716580
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
SMILESCOc1cccc(C(CC(=O)O)N2CC(S(N)(=O)=O)CC2=O)c1
InChIInChI=1S/C14H18N2O6S/c1-22-10-4-2-3-9(5-10)12(7-14(18)19)16-8-11(6-13(16)17)23(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21)
InChIKeyKAJNCKAQGKFPRK-UHFFFAOYSA-N
XLogP0.10
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-(3-methoxyphenyl)propanoic acid
CID 168674848
1-[3-hydroxy-1-(4-methoxyphenyl)propyl]-5-oxopyrrolidine-3-sulfonamide
CID 168716577
3-(2-fluorophenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid
CID 168716634
3-(3-methylphenyl)-3-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]propanoic acid
CID 168680363
2-(3-methoxyphenyl)-2-[2-oxo-4-(sulfamoylmethyl)pyrrolidin-1-yl]acetic acid
CID 168680334
3-(4-hydroxy-2-oxopyrrolidin-1-yl)-3-(4-methoxyphenyl)propanoic acid
CID 168701581
1-benzhydryl-5-oxopyrrolidine-3-sulfonamide
CID 168718070
3-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-3-phenylpropanoic acid
CID 168692745
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-3-(4-methoxyphenyl)propanoic acid
CID 168506661
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
3-(4-chlorophenyl)-3-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)propanoic acid
CID 168713303

Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid (CID 168716580) is 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid is COc1cccc(C(CC(=O)O)N2CC(S(N)(=O)=O)CC2=O)c1.
What is the InChIKey of 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
The InChIKey is KAJNCKAQGKFPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-22-10-4-2-3-9(5-10)12(7-14(18)19)16-8-11(6-13(16)17)23(15,20)21/h2-5,11-12H,6-8H2,1H3,(H,18,19)(H2,15,20,21).
What are the key properties of 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid?
3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid has a molecular weight of 342.37 g/mol, XLogP of 0.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxyphenyl)-3-(2-oxo-4-sulfamoylpyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 168716580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).